Related papers: Computational Study of Magnetic Behaviour in Ni-Ad…

The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…

For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particularly in the presence of point defects and molecular…

Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…

A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mechanical properties of a recently proposed 2D transition metal…

Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…

We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase Mn$_2$GaC with the main focus given to the origin of magnetic interactions in this system. Using the density…

The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…

In this work, we perform first principles DFT calculations to investigate the interplay between magnetic and structural properties in Ni2MnGa. We demonstrate that the relative stability of austenite (cubic) and non-modulated martensite…

We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…

First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…

MXenes are rapidly emerging two-dimensional (2D) materials with thickness, composition, and functionalization-dependent outstanding properties having applications in diverse fields. To disclose nano-spintronic applications of 2D-double…

Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…

Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…

We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…